CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00370_s0_p0 (356)

Formula C₁₇H₁₉N₃

MW 265.36

InChIKey RONZAEMNMFQXRA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.4818

PSA 19.37

MR 87.995

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.83061

PM7_Total_Energy_ev -2902.04298

PM7_Electronic_Energy_ev -22719.00777

PM7_Dipole_Debye 1.962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.09

PM7_LUMO_Energy_ev 0.188

PM7_COSMO_Area_square_ang 284.84

PM7_COSMO_Volue_cubic_ang 328.18

PM7_Electron_Affinity_ev -0.188

PM7_Ionization_Energy_ev 8.09

PM7_Energy_Gap_ev 8.278

PM7_Global_Hardness_ev 4.139

PM7_Global_Softness_ev 0.24160425223483933

PM7_Chemical_Potential_ev -3.951

PM7_Electronigativity_ev 3.951

PM7_Back_Donation_Energy_ev -1.03475

PM7_Electrophilicity_ev 1.885769630345494

OPENEYE_Name (2~{S},5~{S},7~{R})-5-methyl-2,5,19-triazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8,10,12,16,18-hexaene

SMILES c1ccc2c(c1)Cc3cccnc3N4C2CN(CC4)C

Canonical_SMILES CN1CCN2[C@@H](C1)c1ccccc1Cc1c2nccc1

InChI 1/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3

InChI_3D 1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/t16-/m0/s1

AuxInfo 1/0/N:17,1,2,3,4,6,5,7,14,13,12,15,8,10,9,16,11,18,20,19/rA:39cCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;s8s10;;s13;;s9s15;;d7s11;s11s13s16;s14s15s17;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;/rC:;-.2319,.986,0;5.2314,.0433,0;.9712,-.2948,0;.5074,1.6773,0;4.2724,-.2641,0;5.4423,1.0288,0;1.7038,.4006,0;1.472,1.3866,0;3.5284,.4074,0;3.7392,1.3931,0;2.6192,-.0318,0;3.6067,3.0505,0;3.1042,3.9206,0;1.5956,3.0447,0;2.1035,2.1801,0;1.597,4.7828,0;4.6939,1.7071,0;3.1091,2.183,0;2.0986,3.9177,0;-.3646,-.3421,0;-.7105,1.1309,0;5.6021,-.2923,0;1.0863,-.7814,0;.3936,2.1642,0;4.1672,-.7529,0;5.9182,1.1822,0;2.9322,-.4217,0;2.3096,-.4244,0;3.9894,3.3723,0;3.9903,2.7298,0;3.0164,4.4128,0;3.5739,4.0921,0;1.2143,2.7213,0;1.2116,3.3649,0;2.3512,2.6144,0;1.1644,4.532,0;1.3462,5.2153,0;2.0295,5.0336,0;

Duplicates DB00370_s0_p0;DB06678_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00370_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00370_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00370_s0_p0.sdf

Formula	C₁₇H₁₉N₃
MW	265.36
InChIKey	RONZAEMNMFQXRA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.4818
PSA	19.37
MR	87.995
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.83061
PM7_Total_Energy_ev	-2902.04298
PM7_Electronic_Energy_ev	-22719.00777
PM7_Dipole_Debye	1.962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.09
PM7_LUMO_Energy_ev	0.188
PM7_COSMO_Area_square_ang	284.84
PM7_COSMO_Volue_cubic_ang	328.18
PM7_Electron_Affinity_ev	-0.188
PM7_Ionization_Energy_ev	8.09
PM7_Energy_Gap_ev	8.278
PM7_Global_Hardness_ev	4.139
PM7_Global_Softness_ev	0.24160425223483933
PM7_Chemical_Potential_ev	-3.951
PM7_Electronigativity_ev	3.951
PM7_Back_Donation_Energy_ev	-1.03475
PM7_Electrophilicity_ev	1.885769630345494
OPENEYE_Name	(2~{S},5~{S},7~{R})-5-methyl-2,5,19-triazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8,10,12,16,18-hexaene
SMILES	c1ccc2c(c1)Cc3cccnc3N4C2CN(CC4)C
Canonical_SMILES	CN1CCN2[C@@H](C1)c1ccccc1Cc1c2nccc1
InChI	1/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3
InChI_3D	1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/t16-/m0/s1
AuxInfo	1/0/N:17,1,2,3,4,6,5,7,14,13,12,15,8,10,9,16,11,18,20,19/rA:39cCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;s8s10;;s13;;s9s15;;d7s11;s11s13s16;s14s15s17;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;/rC:;-.2319,.986,0;5.2314,.0433,0;.9712,-.2948,0;.5074,1.6773,0;4.2724,-.2641,0;5.4423,1.0288,0;1.7038,.4006,0;1.472,1.3866,0;3.5284,.4074,0;3.7392,1.3931,0;2.6192,-.0318,0;3.6067,3.0505,0;3.1042,3.9206,0;1.5956,3.0447,0;2.1035,2.1801,0;1.597,4.7828,0;4.6939,1.7071,0;3.1091,2.183,0;2.0986,3.9177,0;-.3646,-.3421,0;-.7105,1.1309,0;5.6021,-.2923,0;1.0863,-.7814,0;.3936,2.1642,0;4.1672,-.7529,0;5.9182,1.1822,0;2.9322,-.4217,0;2.3096,-.4244,0;3.9894,3.3723,0;3.9903,2.7298,0;3.0164,4.4128,0;3.5739,4.0921,0;1.2143,2.7213,0;1.2116,3.3649,0;2.3512,2.6144,0;1.1644,4.532,0;1.3462,5.2153,0;2.0295,5.0336,0;
Duplicates	DB00370_s0_p0;DB06678_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00370_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00370_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00370_s0_p0.sdf